ethyl (3R)-1-[(2S)-1-[2-(2,4-dioxo-1,3-thiazolidin-3-yl)ethylamino]-1-oxopropan-2-yl]piperidin-1-ium-3-carboxylate

C16H26N3O5S+ — CID 9444776

IUPACethyl (3R)-1-[(2S)-1-[2-(2,4-dioxo-1,3-thiazolidin-3-yl)ethylamino]-1-oxopropan-2-yl]piperidin-1-ium-3-carboxylate
SMILESCCOC(=O)[C@@H]1CCC[NH+]([C@@H](C)C(=O)NCCN2C(=O)CSC2=O)C1
InChIInChI=1S/C16H25N3O5S/c1-3-24-15(22)12-5-4-7-18(9-12)11(2)14(21)17-6-8-19-13(20)10-25-16(19)23/h11-12H,3-10H2,1-2H3,(H,17,21)/p+1/t11-,12+/m0/s1
InChIKeyBRVBKLJFIRRKML-NWDGAFQWSA-O
MW372.47 g/mol
LogP-0.96
Rot. Bonds7

About ethyl (3R)-1-[(2S)-1-[2-(2,4-dioxo-1,3-thiazolidin-3-yl)ethylamino]-1-oxopropan-2-yl]piperidin-1-ium-3-carboxylate

ethyl (3R)-1-[(2S)-1-[2-(2,4-dioxo-1,3-thiazolidin-3-yl)ethylamino]-1-oxopropan-2-yl]piperidin-1-ium-3-carboxylate (PubChem CID 9444776) has the molecular formula C16H26N3O5S+ and a molecular weight of 372.47 g/mol. Its IUPAC name is ethyl (3R)-1-[(2S)-1-[2-(2,4-dioxo-1,3-thiazolidin-3-yl)ethylamino]-1-oxopropan-2-yl]piperidin-1-ium-3-carboxylate.

Molecular Properties

Compound Nameethyl (3R)-1-[(2S)-1-[2-(2,4-dioxo-1,3-thiazolidin-3-yl)ethylamino]-1-oxopropan-2-yl]piperidin-1-ium-3-carboxylate
PubChem CID9444776
Molecular FormulaC16H26N3O5S+
Molecular Weight372.47 g/mol
Exact Mass372.16
IUPAC Nameethyl (3R)-1-[(2S)-1-[2-(2,4-dioxo-1,3-thiazolidin-3-yl)ethylamino]-1-oxopropan-2-yl]piperidin-1-ium-3-carboxylate
SMILESCCOC(=O)[C@@H]1CCC[NH+]([C@@H](C)C(=O)NCCN2C(=O)CSC2=O)C1
InChIInChI=1S/C16H25N3O5S/c1-3-24-15(22)12-5-4-7-18(9-12)11(2)14(21)17-6-8-19-13(20)10-25-16(19)23/h11-12H,3-10H2,1-2H3,(H,17,21)/p+1/t11-,12+/m0/s1
InChIKeyBRVBKLJFIRRKML-NWDGAFQWSA-O
XLogP-0.96
TPSA97.22 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.47
LogP ≤ 5-0.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thioester', 'substructure': 'N/A'}

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Related Compounds

1-acetylsulfanylprop-2-enyl (3S,5S)-5-[(4-methyl-2-oxopiperazin-1-yl)methyl]pyrrolidine-3-carboxylate
CID 88429484
ethyl (3R)-1-[(2S)-1-[2-(2,4-dioxo-1,3-thiazolidin-3-yl)ethylamino]-1-oxopropan-2-yl]piperidine-3-carboxylate
CID 9444777
ethyl (3S)-1-[(2S)-1-[2-(2,4-dioxo-1,3-thiazolidin-3-yl)ethylamino]-1-oxopropan-2-yl]piperidin-1-ium-3-carboxylate
CID 9444778
ethyl (3S)-1-[(2S)-1-[2-(2,4-dioxo-1,3-thiazolidin-3-yl)ethylamino]-1-oxopropan-2-yl]piperidine-3-carboxylate
CID 9444779
Ethyl 1-[3-(2-methylpropanoyl)-1,3-thiazolidine-4-carbonyl]piperidine-3-carboxylate
CID 42744622
Ethyl 1-(3-pentanoyl-1,3-thiazolidine-4-carbonyl)piperidine-3-carboxylate
CID 42744755
Ethyl 1-[3-(2-ethylbutanoyl)-1,3-thiazolidine-4-carbonyl]piperidine-3-carboxylate
CID 42745458
Ethyl 1-[3-(cyclopropanecarbonyl)-1,3-thiazolidine-4-carbonyl]piperidine-3-carboxylate
CID 42745631
Ethyl 1-[3-(cyclopropanecarbonyl)-2-(2-methylpropyl)-1,3-thiazolidine-4-carbonyl]piperidine-3-carboxylate
CID 42748153
Ethyl 1-[3-(3,3-dimethylbutanoyl)-1,3-thiazolidine-4-carbonyl]piperidine-3-carboxylate
CID 42749094
Ethyl 1-(3-pentanoyl-2-propyl-1,3-thiazolidine-4-carbonyl)piperidine-3-carboxylate
CID 42749177
1-(2-Oxo-1,3-thiazolidine-4-carbonyl)piperidine-3-carboxylic acid
CID 43211098

Frequently Asked Questions

What is the IUPAC name of ethyl (3R)-1-[(2S)-1-[2-(2,4-dioxo-1,3-thiazolidin-3-yl)ethylamino]-1-oxopropan-2-yl]piperidin-1-ium-3-carboxylate?
The IUPAC name of ethyl (3R)-1-[(2S)-1-[2-(2,4-dioxo-1,3-thiazolidin-3-yl)ethylamino]-1-oxopropan-2-yl]piperidin-1-ium-3-carboxylate (CID 9444776) is ethyl (3R)-1-[(2S)-1-[2-(2,4-dioxo-1,3-thiazolidin-3-yl)ethylamino]-1-oxopropan-2-yl]piperidin-1-ium-3-carboxylate.
What is the SMILES notation for ethyl (3R)-1-[(2S)-1-[2-(2,4-dioxo-1,3-thiazolidin-3-yl)ethylamino]-1-oxopropan-2-yl]piperidin-1-ium-3-carboxylate?
The canonical SMILES for ethyl (3R)-1-[(2S)-1-[2-(2,4-dioxo-1,3-thiazolidin-3-yl)ethylamino]-1-oxopropan-2-yl]piperidin-1-ium-3-carboxylate is CCOC(=O)[C@@H]1CCC[NH+]([C@@H](C)C(=O)NCCN2C(=O)CSC2=O)C1.
What is the InChIKey of ethyl (3R)-1-[(2S)-1-[2-(2,4-dioxo-1,3-thiazolidin-3-yl)ethylamino]-1-oxopropan-2-yl]piperidin-1-ium-3-carboxylate?
The InChIKey is BRVBKLJFIRRKML-NWDGAFQWSA-O. The full InChI is InChI=1S/C16H25N3O5S/c1-3-24-15(22)12-5-4-7-18(9-12)11(2)14(21)17-6-8-19-13(20)10-25-16(19)23/h11-12H,3-10H2,1-2H3,(H,17,21)/p+1/t11-,12+/m0/s1.
What are the key properties of ethyl (3R)-1-[(2S)-1-[2-(2,4-dioxo-1,3-thiazolidin-3-yl)ethylamino]-1-oxopropan-2-yl]piperidin-1-ium-3-carboxylate?
ethyl (3R)-1-[(2S)-1-[2-(2,4-dioxo-1,3-thiazolidin-3-yl)ethylamino]-1-oxopropan-2-yl]piperidin-1-ium-3-carboxylate has a molecular weight of 372.47 g/mol, XLogP of -0.96, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (3R)-1-[(2S)-1-[2-(2,4-dioxo-1,3-thiazolidin-3-yl)ethylamino]-1-oxopropan-2-yl]piperidin-1-ium-3-carboxylate is sourced from PubChem (CID 9444776), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).